methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate

C11H20N4O2S — CID 63465494

IUPACmethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1nnc(C)n1C)C(=O)OC
InChIInChI=1S/C11H20N4O2S/c1-5-6-12-9(10(16)17-4)7-18-11-14-13-8(2)15(11)3/h9,12H,5-7H2,1-4H3
InChIKeyPGLOTCXJAZMNJX-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.76
Rot. Bonds7

About methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate

methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (PubChem CID 63465494) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
PubChem CID63465494
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Namemethyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
SMILESCCCNC(CSc1nnc(C)n1C)C(=O)OC
InChIInChI=1S/C11H20N4O2S/c1-5-6-12-9(10(16)17-4)7-18-11-14-13-8(2)15(11)3/h9,12H,5-7H2,1-4H3
InChIKeyPGLOTCXJAZMNJX-UHFFFAOYSA-N
XLogP0.76
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 3212536
Ethyl 2-[[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 3214894
N-cyclopropyl-2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812616
2-[[4-(2-methoxyethyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 43812655
Ethyl 2-[[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetate
CID 5158001
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9373227
(2S)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9377947
(2R)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxyethyl)propanamide
CID 9377948
Ethyl 2-[4-methyl-5-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 9387457
Ethyl 2-[5-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387463
ethyl 2-[5-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387694
ethyl 2-[5-[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387695

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The IUPAC name of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate (CID 63465494) is methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate.
What is the SMILES notation for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The canonical SMILES for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is CCCNC(CSc1nnc(C)n1C)C(=O)OC.
What is the InChIKey of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
The InChIKey is PGLOTCXJAZMNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-5-6-12-9(10(16)17-4)7-18-11-14-13-8(2)15(11)3/h9,12H,5-7H2,1-4H3.
What are the key properties of methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate?
methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate has a molecular weight of 272.37 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate is sourced from PubChem (CID 63465494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).